CAS 2408-37-9 2,2,6-Trimethylcyclohexanone (HCID 17000)

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Basic information

CAS: 2408-37-9
Standard SMILES: CC1CCCC(C)(C)C1=O
InChIKey: ZPVOLGVTNLDBFI-UHFFFAOYSA-N
Molecular formula: C9H16O
Average molar mass: 140.22 g/mol
Monoisotopic mass: 140.12011513

Names & identifiers

Preferred name: 2,2,6-Trimethylcyclohexanone
IUPAC: 2,2,6-trimethylcyclohexan-1-one
English name: 2,2,6-Trimethylcyclohexanone
Molecular formula: C9H16O
Molecular weight: 140.22

Names & synonyms

2,2,6-TRIMETHYLCYCLOHEXANONE2408-37-92,2,6-Trimethylcyclohexan-1-oneCyclohexanone, 2,2,6-trimethyl-2,6,6-Trimethylcyclohexanone1,1,3-Trimethyl-2-cyclohexanoneFEMA No. 3473CQ3ZL1YW7R2,6,6-Trimethylcyclohexan-1-oneEINECS 219-309-9NSC 401659NSC-401659

Show more names

FEMA 34732,2,6-trimethyl-cyclohexanon2 2 6-TRIMETHYLCYCLOHEXANONE 98+%2,2,6-TRIMETHYLCYCLOHEXANONE, 98.5+%2,2,6-TRIMETHYLCYCLOHEXANONE 98.5+% (GC)

DTXSID208629252,2,6-TRIMETHYLCYCLOHEXANONE [FHFI]RefChem:4407962,6,6Trimethylcyclohexanone1,1,3Trimethyl2cyclohexanone2,2,6Trimethylcyclohexan1one2,6,6Trimethylcyclohexan1oneCyclohexanone, 2,2,6trimethyl

Database identifiers

CAS: 2408-37-9、62861-88-5
PubChem CID: 17000
DTXSID: DTXSID20862925
UNII: CQ3ZL1YW7R
EC Number: 219-309-9
Nikkaji: J113.869C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: -31.8 °C · -31.8°C
Boiling point: 178 · 178-179 °C(lit.)
Density: 0.904 g/mL · 0.904 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.447(lit.)
FEMA: 3473 · 3473 | 2,2,6-TRIMETHYLCYCLOHEXANONE
FLAVIS Number: 7.045 · 07.045 | 2,2,6-Trimethylcyclohexanone
Flash point: 125 °F · 125 °F
storage temp.: Flammables area
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
Specific Gravity: 0.904 · 0.904
Odor: 10 % · at 10.00 % in dipropylene glycol. pungent thujone labdanum honey cistus
Odor Type: thujonic
Water Solubility: Slightly miscible with water.
JECFA Number

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
risk_code: 10
Symbol(GHS): GHS02,GHS07
safety_code: 23-24/25
hazard_class: 3
packing_group: III
Hazard statements: H226-H315-H319-H335
Precautionary statements: P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

OccurrenceReported found in bilberries, passion fruit and tea. Also reported found in apricot, bilberry, white wine, black tea, green tea, microbial fermented tea, brewed tea, yellow passion fruit juice and dill herb.

Uses2,2,6-Trimethylcyclohexanone is used as a flavoring agent. It is also used to prepare terpene viz. beta-ionone.